I am using 6.6 version the single point energy fluctuates see below the sample of input and output files
Here is the complete input file
start 14
memory 90000 mb noverify
echo
charge -1
Geometry units angstroms
Au -2.732240 1.508174 -4.276646
Au -0.352416 3.328800 -3.845337
Au -2.671653 -3.352864 -3.356969
Au -2.847435 0.418962 4.134405
Au -2.453215 3.269462 3.617734
Au -4.708517 -1.142881 2.010292
Au 3.713747 -0.262031 -3.246364
Au -3.399632 -3.745167 1.657047
Au 5.385708 -0.972492 1.254260
Au -1.090391 -5.220026 0.979651
Au 2.376114 -4.104130 -0.725615
Au 2.847521 -3.072335 -3.386985
Au 4.225371 2.556625 -2.848212
Au 1.852857 4.098240 -2.311905
Au -1.630128 -1.960923 -1.198480
Au 1.424325 -0.904627 -4.737321
Au 1.949177 1.306408 -1.538155
Au 1.223315 4.859284 0.406380
Au -0.562988 0.444034 -2.774828
Au -4.796639 1.985163 -2.527303
Au -0.235628 -4.574021 -1.597767
Au 2.354719 1.893733 3.983830
Au 2.036928 1.885241 -4.393025
Au 1.716170 -0.350477 5.452179
Au -1.527240 4.474639 1.106330
Au -4.893666 0.412690 -0.289122
Au -1.733449 -1.153657 -4.762302
Au 3.670155 3.412360 -0.232694
Au 0.293039 3.831212 3.187714
Au -1.551085 1.607416 1.677384
Au -0.894327 -3.734416 3.314059
Au -4.393088 -2.306348 -0.583361
Au -0.679088 5.268846 -1.581069
Au 1.258884 -1.592876 -1.779509
Au 2.992876 4.076533 2.415211
Au -0.310815 1.103295 -5.577248
Au 4.306334 1.601771 1.878231
Au 4.850510 0.777406 -0.824290
Au -3.584787 2.958205 -0.110301
Au 0.623824 -0.255099 2.715124
Au -4.376370 1.647536 2.178809
Au 0.062087 -3.190133 -3.957494
Au -3.228793 -2.336373 4.041632
Au 1.386682 2.072453 1.185225
Au -0.373784 1.533599 4.766932
Au 3.543761 -3.030250 1.660423
Au -0.798382 -1.409487 4.955428
Au -2.792434 3.836655 -2.638303
Au -2.979810 -4.686787 -0.941368
Au 4.298283 -2.074525 -1.127038
Au -3.741843 -0.660786 -2.732418
Au -0.719165 2.597725 -0.937893
Au 1.489825 -4.897343 1.910917
Au -1.940989 -1.252591 1.693673
Au 2.607766 -0.518174 0.630734
Au 3.589627 -0.701928 3.407674
Au 0.417735 -2.608065 0.832425
Au -0.150519 0.036608 -0.037932
Au 1.653180 -2.732266 3.823550
end
basis
Au library "CRENBL ECP"
end
ecp
Au library "CRENBL ECP"
end
so
Au p
2 2.415700 20.831138
2 2.792100 -55.173904
2 3.677000 67.313564
2 5.373600 -17.020942
2 8.370000 -45.124680
2 13.323300 23.440232
1 37.159800 -5.458496
0 37.422200 .156970
Au d
2 1.873900 1.020373
2 2.118700 -1.781020
2 2.693600 -.987213
2 3.816400 10.584266
2 5.697400 -18.154486
2 8.629600 10.498401
1 19.680200 -.745309
0 25.986600 .038670
Au f
2 1.431500 1.100953
2 1.654500 -3.519561
2 2.163000 6.730668
2 3.087200 -9.073041
2 4.657400 7.478326
2 6.904200 -3.261827
1 10.147800 .076227
0 47.025800 -.007474
Au g
2 2.070700 -.006998
2 5.287800 .008684
2 13.286100 .074875
2 38.225000 .601742
2 120.829500 1.616524
1 415.273300 2.676910
end
dft
mult 1
xc pbe0
iterations 200
direct
grid fine
TOLERANCES tight
end
set driver:linopt 0
set lindep:n_dep 0
task sodft energy
Output file
d= 0,ls=0.5,diis 22 4672.6239150896 1.65D+03 1.14D+02 1.16D+05329533.9
1.14D+02 1.16D+05
d= 0,ls=0.5,diis 23 14164.0875168759 9.49D+03 9.02D+01 9.97D+04344836.2
9.02D+01 9.97D+04
d= 0,ls=0.5,diis 24 157.6656209607 -1.40D+04 6.18D+01 4.07D+04360085.9
6.18D+01 4.07D+04
d= 0,ls=0.5,diis 25 4246.4445391684 4.09D+03 4.38D+01 5.99D+04375349.6
4.38D+01 5.99D+04
d= 0,ls=0.5,diis 26 1978.8607699943 -2.27D+03 3.67D+01 5.76D+04390512.5
3.67D+01 5.76D+04
d= 0,ls=0.5,diis 27 -4338.4184915855 -6.32D+03 2.93D+01 3.06D+04405609.8
2.93D+01 3.06D+04
d= 0,ls=0.5,diis 28 -5667.0821823135 -1.33D+03 2.31D+01 2.18D+04420651.7
2.31D+01 2.18D+04
d= 0,ls=0.5,diis 29 -8260.4080338984 -2.59D+03 2.28D+01 8.74D+03435724.9
2.28D+01 8.74D+03
d= 0,ls=0.5,diis 30 -7398.7786187440 8.62D+02 1.35D+01 1.10D+04450732.0
1.35D+01 1.10D+04
d= 0,ls=0.5,diis 31 -9735.7682141752 -2.34D+03 1.07D+01 2.92D+03465578.6
1.07D+01 2.92D+03
d= 0,ls=0.5,diis 32 -8501.9080964729 1.23D+03 8.87D+00 7.75D+03480364.0
8.87D+00 7.75D+03
d= 0,ls=0.5,diis 33 -9162.1671117716 -6.60D+02 6.55D+00 6.35D+03495088.6
6.55D+00 6.35D+03
d= 0,ls=0.5,diis 34 -9516.1531222916 -3.54D+02 6.02D+00 4.25D+03509629.8
6.02D+00 4.25D+03
d= 0,ls=0.5,diis 35 -9423.2401542266 9.29D+01 5.18D+00 4.64D+03524154.4
5.18D+00 4.64D+03
d= 0,ls=0.5,diis 36 -9802.5984514357 -3.79D+02 3.55D+00 2.93D+03538691.2
3.55D+00 2.93D+03
d= 0,ls=0.5,diis 37 -10088.5753610822 -2.86D+02 3.31D+00 1.11D+03553196.6
3.31D+00 1.11D+03
d= 0,ls=0.5,diis 38 -10176.1061462933 -8.75D+01 3.73D+00 7.74D+02567626.5
3.73D+00 7.74D+02
d= 0,ls=0.5,diis 39 -10022.5256875422 1.54D+02 3.46D+00 1.70D+03582088.6
3.46D+00 1.70D+03
d= 0,ls=0.5,diis 40 -10108.1575333048 -8.56D+01 2.48D+00 1.06D+03596780.3
2.48D+00 1.06D+03
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